(E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide

C20H25N2O3+ — CID 7780297

IUPAC(E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H24N2O3/c1-24-17-9-6-16(7-10-17)8-11-20(23)21-15-18(19-5-4-14-25-19)22-12-2-3-13-22/h4-11,14,18H,2-3,12-13,15H2,1H3,(H,21,23)/p+1/b11-8+/t18-/m1/s1
InChIKeyRJGZNMIDMITMDF-VEGGFIAOSA-O
MW341.43 g/mol
LogP1.84
Rot. Bonds7

About (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide

(E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide (PubChem CID 7780297) has the molecular formula C20H25N2O3+ and a molecular weight of 341.43 g/mol. Its IUPAC name is (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide
PubChem CID7780297
Molecular FormulaC20H25N2O3+
Molecular Weight341.43 g/mol
Exact Mass341.19
IUPAC Name(E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1
InChIInChI=1S/C20H24N2O3/c1-24-17-9-6-16(7-10-17)8-11-20(23)21-15-18(19-5-4-14-25-19)22-12-2-3-13-22/h4-11,14,18H,2-3,12-13,15H2,1H3,(H,21,23)/p+1/b11-8+/t18-/m1/s1
InChIKeyRJGZNMIDMITMDF-VEGGFIAOSA-O
XLogP1.84
TPSA55.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3,5-dimethoxybenzamide
CID 9404067
1-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)thiourea
CID 2440649
N-[(2R)-2-(furan-2-yl)-2-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-2-methylpropanamide
CID 7163086
2-(4-ethylphenoxy)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]acetamide
CID 7972555
(E)-N-(2-hydroxy-3-methylbutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 115746094
(E)-3-(4-methoxyphenyl)-N-(2-methylbutyl)prop-2-enamide
CID 53243304
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-3-(4-methoxyphenyl)-N-(3-morpholin-4-ium-4-ylpropyl)prop-2-enamide
CID 6998532
(E)-N-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 51162669
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
3-(2,5-dimethoxyphenyl)-N-[2-(dimethylamino)-2-(furan-2-yl)ethyl]prop-2-enamide
CID 76856800
N-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]-3-(3-methylphenoxy)propanamide
CID 2468273

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide (CID 7780297) is (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide is COc1ccc(/C=C/C(=O)NC[C@H](c2ccco2)[NH+]2CCCC2)cc1.
What is the InChIKey of (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is RJGZNMIDMITMDF-VEGGFIAOSA-O. The full InChI is InChI=1S/C20H24N2O3/c1-24-17-9-6-16(7-10-17)8-11-20(23)21-15-18(19-5-4-14-25-19)22-12-2-3-13-22/h4-11,14,18H,2-3,12-13,15H2,1H3,(H,21,23)/p+1/b11-8+/t18-/m1/s1.
What are the key properties of (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide?
(E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 341.43 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-3-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7780297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).